Information card for entry 2015019

Structure parameters

• Common name: sulfonamide
• Chemical name: N-acetyl-4-[(2-hydroxybenzylidene)amino]benzensulfonamide monohydrate
• Formula: C15 H16 N2 O5 S
• Calculated formula: C15 H16 N2 O5 S
• SMILES: S(=O)(=O)(NC(=O)C)c1ccc(/N=C/c2c(O)cccc2)cc1.O
• Title of publication: <i>N</i>-Acetyl-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate and <i>N</i>-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate
• Authors of publication: Chumakov, Yurii M.; Tsapkov, Victor I.; Bocelli, Gabriele; Antosyak, Boris Ya.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o460 - o463
• a: 25.486 ± 0.003 Å
• b: 4.8964 ± 0.0013 Å
• c: 12.605 ± 0.003 Å
• α: 90°
• β: 99.44 ± 0.03°
• γ: 90°
• Cell volume: 1551.7 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes